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- ChemComp-K7U: 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: K7U
NameName: 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C12H13F2N3 / Number of atoms: 30 / Formula weight: 237.249 / Formal charge: 0
Others

7tsn

Type: non-polymer / PDB classification: HETAIN / Three letter code: K7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TSN
History
Create componentFeb 3, 2022
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
CACTVS 3.385Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F

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InChI

InChI 1.03InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)

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InChIKey

InChI 1.03OJUWVNWEQOIPOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.76-[3-[3,3-bis(fluoranyl)azetidin-1-yl]prop-1-ynyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-7ts3:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine

PDB-7tsd:
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine

PDB-7tsn:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine

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